1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C28H29BrN6O4 — CID 67294487

IUPAC1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO
InChIInChI=1S/C28H29BrN6O4/c1-39-23-7-3-15(8-18(23)13-36)22-6-2-16(11-31-22)21-12-32-35-27(30)25(29)26(33-28(21)35)17-9-19-4-5-20(10-17)34(19)24(38)14-37/h2-3,6-8,11-12,17,19-20,36-37H,4-5,9-10,13-14,30H2,1H3/t17?,19-,20+
InChIKeyIIXGVLLCKUTDLP-CTXDPNEZSA-N
MW593.48 g/mol
LogP3.53
Rot. Bonds6

About 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294487) has the molecular formula C28H29BrN6O4 and a molecular weight of 593.48 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294487
Molecular FormulaC28H29BrN6O4
Molecular Weight593.48 g/mol
Exact Mass592.14
IUPAC Name1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO
InChIInChI=1S/C28H29BrN6O4/c1-39-23-7-3-15(8-18(23)13-36)22-6-2-16(11-31-22)21-12-32-35-27(30)25(29)26(33-28(21)35)17-9-19-4-5-20(10-17)34(19)24(38)14-37/h2-3,6-8,11-12,17,19-20,36-37H,4-5,9-10,13-14,30H2,1H3/t17?,19-,20+
InChIKeyIIXGVLLCKUTDLP-CTXDPNEZSA-N
XLogP3.53
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294487) is 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1CO.
What is the InChIKey of 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is IIXGVLLCKUTDLP-CTXDPNEZSA-N. The full InChI is InChI=1S/C28H29BrN6O4/c1-39-23-7-3-15(8-18(23)13-36)22-6-2-16(11-31-22)21-12-32-35-27(30)25(29)26(33-28(21)35)17-9-19-4-5-20(10-17)34(19)24(38)14-37/h2-3,6-8,11-12,17,19-20,36-37H,4-5,9-10,13-14,30H2,1H3/t17?,19-,20+.
What are the key properties of 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 593.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).